4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C16H16N4O — CID 11822016

IUPAC4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2c(c1)CN(Cn1nc3ccccc3n1)CCO2
InChIInChI=1S/C16H16N4O/c1-4-8-16-13(5-1)11-19(9-10-21-16)12-20-17-14-6-2-3-7-15(14)18-20/h1-8H,9-12H2
InChIKeyKDHBWOWNNYANNY-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.28
Rot. Bonds2

About 4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 11822016) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID11822016
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2c(c1)CN(Cn1nc3ccccc3n1)CCO2
InChIInChI=1S/C16H16N4O/c1-4-8-16-13(5-1)11-19(9-10-21-16)12-20-17-14-6-2-3-7-15(14)18-20/h1-8H,9-12H2
InChIKeyKDHBWOWNNYANNY-UHFFFAOYSA-N
XLogP2.28
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 11822016) is 4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is c1ccc2c(c1)CN(Cn1nc3ccccc3n1)CCO2.
What is the InChIKey of 4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is KDHBWOWNNYANNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-4-8-16-13(5-1)11-19(9-10-21-16)12-20-17-14-6-2-3-7-15(14)18-20/h1-8H,9-12H2.
What are the key properties of 4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 280.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 11822016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).